(E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H26BrNO4 — CID 52611554

IUPAC(E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(C)(C)c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C22H26BrNO4/c1-22(2,16-7-9-17(23)10-8-16)14-24-20(25)11-6-15-12-18(26-3)21(28-5)19(13-15)27-4/h6-13H,14H2,1-5H3,(H,24,25)/b11-6+
InChIKeyILAMOXBHLBMMLZ-IZZDOVSWSA-N
MW448.36 g/mol
LogP4.58
Rot. Bonds8

About (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 52611554) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID52611554
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Name(E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC(C)(C)c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C22H26BrNO4/c1-22(2,16-7-9-17(23)10-8-16)14-24-20(25)11-6-15-12-18(26-3)21(28-5)19(13-15)27-4/h6-13H,14H2,1-5H3,(H,24,25)/b11-6+
InChIKeyILAMOXBHLBMMLZ-IZZDOVSWSA-N
XLogP4.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
(E)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26594326
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
(E)-N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90499860
(E)-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90599191
3-(4-bromophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4811089
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891432
(E)-N-but-3-ynyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 90537887
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 102534682
(E)-N-[2,3-dimethoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135359940

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 52611554) is (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCC(C)(C)c2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is ILAMOXBHLBMMLZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H26BrNO4/c1-22(2,16-7-9-17(23)10-8-16)14-24-20(25)11-6-15-12-18(26-3)21(28-5)19(13-15)27-4/h6-13H,14H2,1-5H3,(H,24,25)/b11-6+.
What are the key properties of (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 448.36 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-bromophenyl)-2-methylpropyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 52611554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).